2-Isopentyl-1,3-cyclopentanedione

Base Information

• Chemical Name: 2-Isopentyl-1,3-cyclopentanedione
• CAS No.: 827-03-2
• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.236
• DSSTox Substance ID: DTXSID901278277
• Nikkaji Number: J145.030A
• Mol file: 827-03-2.mol

Synonyms:2-Isopentyl-1,3-cyclopentanedione;1,3-Cyclopentanedione, 2-isopentyl-;827-03-2;DTXSID901278277;2-(3-Methylbutyl)-1,3-cyclopentanedione

Chemical Property of 2-Isopentyl-1,3-cyclopentanedione

Chemical Property:

• Melting Point: 138 °C
• PSA: 34.14000
• LogP: 1.97080
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 168.115029749
• Heavy Atom Count: 12
• Complexity: 178

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)CCC1C(=O)CCC1=O

Technology Process of 2-Isopentyl-1,3-cyclopentanedione

There total 2 articles about 2-Isopentyl-1,3-cyclopentanedione which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 90.0%

1,3-cyclopentadione (3859-41-4) + isovaleraldehyde (590-86-3) → C16H22O4 + 2-Isopentyl-1,3-cyclopentandion (827-03-2)

Guidance literature:

With diethyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate; L-proline; In dichloromethane; at 25 ℃; for 0.5h;

DOI:10.1039/b807999d

Reference yield:

→ 2-Isopentyl-1,3-cyclopentandion (827-03-2)

Guidance literature:

6-Methyl-heptanon-(2), 1. Oxalsaeure-diethylester, (0grad), ethanol. Na-Methylat, (Siedetemp., 1.5 Std.), 2. wss. H2SO4, (Siedetemp., 1.5 Std.), (bei pH 4.5 mit Semicarbazidhydrochlorid, 3. Na-Methylat, Decanol-(1), (205-215grad, 3 Std.);

upstream raw materials:

1,3-cyclopentadione

isovaleraldehyde

Refernces